Molecule

ID:68478

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO
Molecular Mass
109.12588
Exact Mass
109.05276385
Charge
0
InChI
InChI=1S/C6H7NO/c1-5-3-2-4-7-6(5)8/h2-4H,1H3,(H,7,8)
InChIKey
MVKDNXIKAWKCCS-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cccc1C
Isomeric Smiles
c1(=O)c(ccc[nH]1)C
Calculated Properties
JChem
Acid pKa
11.6523485
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.4124121
LogD (pH = 7.4)
0.41239086
Log P
0.4124124
Molar Refractivity
32.4024
Polarizability
11.777422
Polar Surface Area
29.1
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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